(Last updated April 2026)
Figure . The molecular diagram of Progesterone.
| REFCODE | PROGST |
|---|---|
| Formula | C21 H30 O2 |
| Common Name | Progesterone |
| IUPAC Systematic Name | Progesterone |
| Other Names | |
| CSD Refcodes | PROGST12, PROGST13, EWACUA, KESBEQ |
| Search Identifier | A |
| Scientist | Panos Karamertzanis |
| Date | 2005 |
| Publication | Lancaster RW, Karamertzanis PG, Hulme AT, Tocher DA, Covey DF, Price SL Chem. Commun 2006, (47), 4921-4923. DOI: Open paper (10.1039/B611599C) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=0, dmaflex, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\progesterone_dmaflex |
| Potential Description | FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\progesterone |
| Potential Description | FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Panos Karamertzanis |
| Date | 2009 |
| Publication | Friscic T, Lancaster RW, Fabian L, Karamertzanis PG PNAS 2010, 107 (30), 13216-13221 DOI: Open paper (10.1073/pnas.0915142107) |
| Energy model | 2 |
| Study_ID | 11 |
| Programs | Study_ID=20, CrystalOptimizer, DMACRYS (1.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\Steroids\\progesterone\\dmaflex |
| Potential Description | CrystalOptimizer with 23 torsion angles and 1 bond angle optimised. FIT potential and B3LYP inter and intra levels. |
| Intramolecular Description | B3LYP |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPredictor, DMACRYS (1.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\Steroids\\progesterone\\rigid |
| Potential Description | FIT potential and B3LYP6-31G(d,p) DMA. |
| Intramolecular Description | B3LYP/6-31Gd,p |
Figure . Crystal energy landscape of Progesterone from previous work. Left: Energy model A1. Right: Energy model B1.
Note that the right hand plot on Figure 2 only search the non-centrosymmetric space groups.
Table . Crystallographic information for CSD entries for Progesterone. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| EWACUA | P212121 | 1.0 | 6.22190 | 12.6094 | 22.2869 | 90.0 | 90.0 | 90.0 | 1.1945 | Enantiomer (=Form II) |
| KESBEQ | P21/c | 1.0 | 10.9219 | 7.44 | 21.034 | 90.0 | 93.362000 | 90.0 | 1.2241 | Racemate |
| PROGST01 | P212121 | 1.0 | 6.252 | 12.592 | 22.488 | 90.0 | 90.0 | 90.0 | 1.1798 | Form II |
| PROGST10 | P212121 | 1.0 | 12.5590 | 13.798 | 10.34 | 90.0 | 90.0 | 90.0 | 1.1656 | Form I |
| PROGST11 | P212121 | 1.0 | 10.287 | 12.5240 | 13.701 | 90.0 | 90.0 | 90.0 | 1.1832 | Form I |
| PROGST12 | P212121 | 1.0 | 10.2496 | 12.483 | 13.6406 | 90.0 | 90.0 | 90.0 | 1.1967 | Form I |
| PROGST13 | P212121 | 1.0 | 6.2089 | 12.5804 | 22.188 | 90.0 | 90.0 | 90.0 | 1.2051 | Form II |
| PROGST14 | P212121 | 1.0 | 6.2062 | 12.573 | 22.12 | 90.0 | 90.0 | 90.0 | 1.2101 | Form II |
| PROGST15 | P212121 | 1.0 | 10.38 | 12.81 | 13.89 | 90.0 | 90.0 | 90.0 | 1.1309 | Form I |
| PROGST16 | P212121 | 1.0 | 10.2770 | 12.554 | 13.504 | 90.0 | 90.0 | 90.0 | 1.1988 | Form I |
PROGST15 has incorrect orientation of COMe group, but same packing.
Table . Experimental information for CSD entries for Progesterone.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| EWACUA | P212121 | 4.2 | at 180 K | 2003 | 10.1016/S0003-9861(02)00491-5 |
| KESBEQ | P21/c | 8.86 | at 150 K | 2006 | 10.1039/B611599C |
| PROGST01 | P212121 | 12.3 | None | 1975 | None |
| PROGST10 | P212121 | 4.7 | None | 1972 | 10.1107/S0567740872007393 |
| PROGST11 | P212121 | 5.5 | at 173.2 K | 2004 | 10.1016/j.tet.2004.02.030 |
| PROGST12 | P212121 | 3.87 | at 150 K | 2007 | 10.1002/jps.20983 |
| PROGST13 | P212121 | 4.54 | at 150 K | 2007 | 10.1002/jps.20983 |
| PROGST14 | P212121 | 4.979 | 110 K | 2014 | 10.1021/cg5006727 |
| PROGST15 | P212121 | 17.65 | 293 K | 2018 | 10.1021/acscentsci.8b00760 |
| PROGST16 | P212121 | 11.81 | 80.2 K | 2021 | 10.3389/fmolb.2021.648603 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.